5-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

• ChemBase编号: 684373
• 分子式: C17H28ClN5O3
• 平均质量: 385.88892
• 单一同位素质量: 385.18806746
• SMILES: c1(nc([nH]n1)Cl)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1n[nH]c(n1)Cl)CC1CCCO1
• InChI: InChI=1S/C17H28ClN5O3/c1-25-10-8-22-6-4-13(5-7-22)11-23(12-14-3-2-9-26-14)16(24)15-19-17(18)21-20-15/h13-14H,2-12H2,1H3,(H,19,20,21)
• InChIKey: PTRTXQPVNUBVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
• 别名: 5-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.7755475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3231399
• LogD (pH = 7.4): -0.8612479
• Log P: -0.8945822
• 摩尔折射率: 102.0454 cm^3
• 极化性: 38.411163 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.48
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 8